2-[[4-[(5,7-diethyl-2-oxo-1,6-naphthyridin-1-yl)methyl]phenoxy]methyl]benzoic acid

C27H26N2O4 — CID 19093739

IUPAC2-[[4-[(5,7-diethyl-2-oxo-1,6-naphthyridin-1-yl)methyl]phenoxy]methyl]benzoic acid
SMILESCCc1cc2c(ccc(=O)n2Cc2ccc(OCc3ccccc3C(=O)O)cc2)c(CC)n1
InChIInChI=1S/C27H26N2O4/c1-3-20-15-25-23(24(4-2)28-20)13-14-26(30)29(25)16-18-9-11-21(12-10-18)33-17-19-7-5-6-8-22(19)27(31)32/h5-15H,3-4,16-17H2,1-2H3,(H,31,32)
InChIKeyJTNKDUCOTYDFGQ-UHFFFAOYSA-N
MW442.52 g/mol
LogP4.85
Rot. Bonds8

About 2-[[4-[(5,7-diethyl-2-oxo-1,6-naphthyridin-1-yl)methyl]phenoxy]methyl]benzoic acid

2-[[4-[(5,7-diethyl-2-oxo-1,6-naphthyridin-1-yl)methyl]phenoxy]methyl]benzoic acid (PubChem CID 19093739) has the molecular formula C27H26N2O4 and a molecular weight of 442.52 g/mol. Its IUPAC name is 2-[[4-[(5,7-diethyl-2-oxo-1,6-naphthyridin-1-yl)methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[4-[(5,7-diethyl-2-oxo-1,6-naphthyridin-1-yl)methyl]phenoxy]methyl]benzoic acid
PubChem CID19093739
Molecular FormulaC27H26N2O4
Molecular Weight442.52 g/mol
Exact Mass442.19
IUPAC Name2-[[4-[(5,7-diethyl-2-oxo-1,6-naphthyridin-1-yl)methyl]phenoxy]methyl]benzoic acid
SMILESCCc1cc2c(ccc(=O)n2Cc2ccc(OCc3ccccc3C(=O)O)cc2)c(CC)n1
InChIInChI=1S/C27H26N2O4/c1-3-20-15-25-23(24(4-2)28-20)13-14-26(30)29(25)16-18-9-11-21(12-10-18)33-17-19-7-5-6-8-22(19)27(31)32/h5-15H,3-4,16-17H2,1-2H3,(H,31,32)
InChIKeyJTNKDUCOTYDFGQ-UHFFFAOYSA-N
XLogP4.85
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(5,7-diethyl-2-oxo-1,6-naphthyridin-1-yl)methyl]phenoxy]methyl]benzoic acid?
The IUPAC name of 2-[[4-[(5,7-diethyl-2-oxo-1,6-naphthyridin-1-yl)methyl]phenoxy]methyl]benzoic acid (CID 19093739) is 2-[[4-[(5,7-diethyl-2-oxo-1,6-naphthyridin-1-yl)methyl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 2-[[4-[(5,7-diethyl-2-oxo-1,6-naphthyridin-1-yl)methyl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 2-[[4-[(5,7-diethyl-2-oxo-1,6-naphthyridin-1-yl)methyl]phenoxy]methyl]benzoic acid is CCc1cc2c(ccc(=O)n2Cc2ccc(OCc3ccccc3C(=O)O)cc2)c(CC)n1.
What is the InChIKey of 2-[[4-[(5,7-diethyl-2-oxo-1,6-naphthyridin-1-yl)methyl]phenoxy]methyl]benzoic acid?
The InChIKey is JTNKDUCOTYDFGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O4/c1-3-20-15-25-23(24(4-2)28-20)13-14-26(30)29(25)16-18-9-11-21(12-10-18)33-17-19-7-5-6-8-22(19)27(31)32/h5-15H,3-4,16-17H2,1-2H3,(H,31,32).
What are the key properties of 2-[[4-[(5,7-diethyl-2-oxo-1,6-naphthyridin-1-yl)methyl]phenoxy]methyl]benzoic acid?
2-[[4-[(5,7-diethyl-2-oxo-1,6-naphthyridin-1-yl)methyl]phenoxy]methyl]benzoic acid has a molecular weight of 442.52 g/mol, XLogP of 4.85, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(5,7-diethyl-2-oxo-1,6-naphthyridin-1-yl)methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 19093739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).